element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP12_186_a2b_a2b
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977']
model name:
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01]
[3.3333333e-01 6.6666667e-01 7.9179857e-01]
[3.3333333e-01 6.6666667e-01 4.5829706e-01]
[0.0000000e+00 0.0000000e+00 6.1691626e-05]
[3.3333333e-01 6.6666667e-01 6.6680468e-01]
[3.3333333e-01 6.6666667e-01 3.3328977e-01]]
spacegroup = 186
cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]]
=========================================
Step Time Energy fmax
BFGS: 0 11:36:30 -73.843114 0.594632
BFGS: 1 11:36:30 -73.856239 0.554037
BFGS: 2 11:36:30 -73.915123 0.369777
BFGS: 3 11:36:30 -73.952488 0.363056
BFGS: 4 11:36:30 -73.971579 0.298292
BFGS: 5 11:36:30 -73.974647 0.150262
BFGS: 6 11:36:30 -73.975657 0.047918
BFGS: 7 11:36:30 -73.975904 0.039312
BFGS: 8 11:36:30 -73.975973 0.014240
BFGS: 9 11:36:30 -73.975982 0.006712
BFGS: 10 11:36:30 -73.975983 0.005386
BFGS: 11 11:36:30 -73.975985 0.003978
BFGS: 12 11:36:30 -73.975988 0.004605
BFGS: 13 11:36:30 -73.975991 0.004282
BFGS: 14 11:36:30 -73.975992 0.001837
BFGS: 15 11:36:30 -73.975992 0.000292
BFGS: 16 11:36:30 -73.975992 0.000088
BFGS: 17 11:36:30 -73.975992 0.000051
BFGS: 18 11:36:30 -73.975992 0.000018
BFGS: 19 11:36:30 -73.975992 0.000005
BFGS: 20 11:36:30 -73.975992 0.000001
BFGS: 21 11:36:30 -73.975992 0.000000
BFGS: 22 11:36:30 -73.975992 0.000000
Minimization converged after 22 steps.
Maximum force component: 5.44772148919348e-09 eV/Angstrom
Maximum stress component: 1.761285540171204e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 0.00000000e+00 1.25110000e-01]
[0.00000000e+00 0.00000000e+00 6.25110000e-01]
[3.33333333e-01 6.66666667e-01 7.91776667e-01]
[6.66666667e-01 3.33333333e-01 2.91776667e-01]
[3.33333333e-01 6.66666667e-01 4.58443334e-01]
[6.66666667e-01 3.33333333e-01 9.58443334e-01]
[3.08426668e-36 0.00000000e+00 1.10000270e-04]
[0.00000000e+00 1.41194229e-36 5.00110000e-01]
[3.33333333e-01 6.66666667e-01 6.66776667e-01]
[6.66666667e-01 3.33333333e-01 1.66776667e-01]
[3.33333333e-01 6.66666667e-01 3.33443334e-01]
[6.66666667e-01 3.33333333e-01 8.33443334e-01]]
cellpar = Cell([[3.055450606163526, 3.776971298542958e-18, 4.625537658313216e-38], [-1.527725303081763, 2.6460978449461763, 9.254464940114092e-38], [-1.0258334197663995e-37, -3.952615019397693e-37, 14.968589838149011]])
forces = [[ 2.19691129e-31 -3.26156741e-32 2.74604769e-09]
[-2.51075576e-31 1.73950262e-31 2.74604769e-09]
[ 1.52417605e-47 5.87276748e-47 -2.22402251e-09]
[ 1.52417605e-47 5.87276748e-47 -2.22402251e-09]
[ 3.01290691e-31 -3.47900524e-31 5.44772149e-09]
[-4.20551590e-31 3.26156741e-32 5.44772149e-09]
[-9.25841187e-32 1.60360398e-31 -2.74987422e-09]
[ 2.00860461e-31 7.28616394e-47 -2.74987422e-09]
[ 6.15135162e-31 -5.43594568e-31 -1.02968467e-11]
[-2.93836885e-31 -1.86860633e-31 -1.02968467e-11]
[ 2.00860461e-31 3.47900524e-31 -3.20957809e-09]
[ 3.95228708e-48 3.47900524e-31 -3.20957809e-09]]
stress = [ 3.49585452e-11 3.49585452e-11 -1.76128554e-10 -6.63884290e-33
-8.34333389e-46 2.16419194e-27]
energy per atom = -6.16466603024925
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0